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#$Date: 2016-03-26 00:47:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180096 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/42/7054292.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7054292
loop_
_publ_author_name
'Wang, Han'
'Yang, Jin'
'Mak, Thomas C. W.'
_publ_section_title
;
 Supramolecular silver(i) coordination isomers of different
 dimensionalities assembled using a conformationally flexible multidentate
 oligo-α-sulfanylpyrazinyl ligand
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              4690
_journal_paper_doi               10.1039/C4NJ00836G
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C12 H8 Ag Cl N6 O4 S2'
_chemical_formula_weight         507.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6058(17)
_cell_length_b                   13.283(3)
_cell_length_c                   14.427(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1649.2(6)
_computing_cell_refinement       'SAINT(Bruker, 2001)'
_computing_data_collection       'APEX2(Bruker, 2003)'
_computing_data_reduction        'APEX2(Bruker, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29064
_diffrn_reflns_theta_full        28.13
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       0.0116(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0370P)²+0.8966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                3864
_reflns_number_total             3998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj00836g1.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 7054291--7054294.cif.'
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7054292
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C -0.0508(4) -0.2053(3) -0.1626(2) 0.0481(7) Uani 1 1 d .
H1 H -0.0930 -0.2523 -0.1220 0.058 Uiso 1 1 calc R
C2 C 0.1052(4) -0.1832(3) -0.1579(2) 0.0554(7) Uani 1 1 d .
H2 H 0.1664 -0.2175 -0.1151 0.067 Uiso 1 1 calc R
C3 C 0.0800(4) -0.0680(2) -0.2717(2) 0.0483(6) Uani 1 1 d .
H3 H 0.1220 -0.0179 -0.3092 0.058 Uiso 1 1 calc R
C4 C -0.0769(3) -0.09132(19) -0.27999(17) 0.0360(5) Uani 1 1 d .
C5 C -0.0896(3) -0.02147(18) -0.45961(16) 0.0340(4) Uani 1 1 d .
C6 C -0.1241(3) 0.0527(2) -0.52408(19) 0.0391(6) Uani 1 1 d .
H6 H -0.2004 0.1002 -0.5111 0.047 Uiso 1 1 calc R
C7 C 0.0635(3) -0.01070(19) -0.61954(18) 0.0354(5) Uani 1 1 d .
H7 H 0.1173 -0.0104 -0.6754 0.042 Uiso 1 1 calc R
C8 C 0.1012(3) -0.08186(17) -0.55179(16) 0.0307(4) Uani 1 1 d .
C9 C 0.2770(3) -0.22349(19) -0.46662(18) 0.0337(5) Uani 1 1 d .
C10 C 0.2059(3) -0.3441(2) -0.3656(2) 0.0484(7) Uani 1 1 d .
H10 H 0.1422 -0.3976 -0.3486 0.058 Uiso 1 1 calc R
C11 C 0.3206(3) -0.3139(2) -0.3051(2) 0.0424(6) Uani 1 1 d .
H11 H 0.3333 -0.3481 -0.2494 0.051 Uiso 1 1 calc R
C12 C 0.3926(3) -0.19087(18) -0.40623(16) 0.0328(5) Uani 1 1 d .
H12 H 0.4554 -0.1369 -0.4228 0.039 Uiso 1 1 calc R
N1 N -0.1436(3) -0.15964(18) -0.22535(16) 0.0385(4) Uani 1 1 d .
N2 N 0.1714(3) -0.1153(3) -0.2117(2) 0.0561(7) Uani 1 1 d .
N3 N 0.0230(3) -0.08933(16) -0.47270(15) 0.0333(4) Uani 1 1 d .
N4 N -0.0477(3) 0.05616(17) -0.60502(15) 0.0380(5) Uani 1 1 d .
N5 N 0.4141(3) -0.23623(15) -0.32480(15) 0.0346(4) Uani 1 1 d .
N6 N 0.1823(3) -0.30004(19) -0.44708(19) 0.0439(5) Uani 1 1 d .
O1 O -0.4787(8) -0.2974(3) -0.0814(3) 0.140(2) Uani 1 1 d .
O2 O -0.4958(4) -0.4547(2) -0.0180(2) 0.0788(9) Uani 1 1 d .
O3 O -0.4102(5) -0.4340(4) -0.1700(2) 0.1184(16) Uani 1 1 d .
O4 O -0.2564(4) -0.3861(4) -0.0482(3) 0.1180(16) Uani 1 1 d .
S1 S 0.25736(8) -0.16408(5) -0.57611(4) 0.03912(15) Uani 1 1 d .
S2 S -0.20448(9) -0.02965(6) -0.35777(5) 0.04463(16) Uani 1 1 d .
Cl1 Cl -0.40948(11) -0.39149(5) -0.08083(5) 0.04750(16) Uani 1 1 d .
Ag1 Ag -0.41100(3) -0.176968(16) -0.224067(14) 0.04295(8) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 C2 121.0(3) . .
N1 C1 H1 119.5 . .
C2 C1 H1 119.5 . .
N2 C2 C1 122.5(3) . .
N2 C2 H2 118.7 . .
C1 C2 H2 118.7 . .
N2 C3 C4 121.7(3) . .
N2 C3 H3 119.1 . .
C4 C3 H3 119.1 . .
N1 C4 C3 121.3(3) . .
N1 C4 S2 115.0(2) . .
C3 C4 S2 123.6(2) . .
N3 C5 C6 122.6(2) . .
N3 C5 S2 118.66(18) . .
C6 C5 S2 118.6(2) . .
N4 C6 C5 120.2(2) . .
N4 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
N4 C7 C8 120.7(2) . .
N4 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
N3 C8 C7 122.3(2) . .
N3 C8 S1 120.63(18) . .
C7 C8 S1 117.08(19) . .
N6 C9 C12 122.8(2) . .
N6 C9 S1 118.0(2) . .
C12 C9 S1 119.2(2) . .
N6 C10 C11 122.8(3) . .
N6 C10 H10 118.6 . .
C11 C10 H10 118.6 . .
N5 C11 C10 121.5(3) . .
N5 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
N5 C12 C9 120.7(2) . .
N5 C12 H12 119.7 . .
C9 C12 H12 119.7 . .
C4 N1 C1 116.6(2) . .
C4 N1 Ag1 120.08(18) . .
C1 N1 Ag1 122.55(19) . .
C2 N2 C3 116.9(3) . .
C8 N3 C5 116.0(2) . .
C7 N4 C6 118.0(2) . .
C7 N4 Ag1 116.55(17) . 2_454
C6 N4 Ag1 125.39(18) . 2_454
C12 N5 C11 116.8(2) . .
C12 N5 Ag1 120.48(17) . 1_655
C11 N5 Ag1 122.58(18) . 1_655
C10 N6 C9 115.5(2) . .
C8 S1 C9 99.82(11) . .
C4 S2 C5 101.97(12) . .
O1 Cl1 O3 110.8(3) . .
O1 Cl1 O4 111.2(4) . .
O3 Cl1 O4 109.4(3) . .
O1 Cl1 O2 107.9(3) . .
O3 Cl1 O2 109.9(3) . .
O4 Cl1 O2 107.6(2) . .
N5 Ag1 N1 134.42(8) 1_455 .
N5 Ag1 N4 127.36(8) 1_455 2_455
N1 Ag1 N4 95.00(8) . 2_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.351(4) .
C1 C2 1.376(5) .
C1 H1 0.9300 .
C2 N2 1.320(5) .
C2 H2 0.9300 .
C3 N2 1.328(5) .
C3 C4 1.390(4) .
C3 H3 0.9300 .
C4 N1 1.332(3) .
C4 S2 1.771(3) .
C5 N3 1.337(3) .
C5 C6 1.387(3) .
C5 S2 1.774(2) .
C6 N4 1.341(3) .
C6 H6 0.9300 .
C7 N4 1.323(4) .
C7 C8 1.398(3) .
C7 H7 0.9300 .
C8 N3 1.328(3) .
C8 S1 1.767(3) .
C9 N6 1.333(3) .
C9 C12 1.391(4) .
C9 S1 1.774(3) .
C10 N6 1.329(4) .
C10 C11 1.377(4) .
C10 H10 0.9300 .
C11 N5 1.338(4) .
C11 H11 0.9300 .
C12 N5 1.333(3) .
C12 H12 0.9300 .
N1 Ag1 2.313(2) .
N4 Ag1 2.377(2) 2_454
N5 Ag1 2.236(2) 1_655
O1 Cl1 1.384(3) .
O2 Cl1 1.441(3) .
O3 Cl1 1.405(3) .
O4 Cl1 1.401(4) .
Ag1 N5 2.236(2) 1_455
Ag1 N4 2.377(2) 2_455
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
N1 C1 C2 N2 2.0(5) .
N2 C3 C4 N1 2.7(4) .
N2 C3 C4 S2 179.2(2) .
N3 C5 C6 N4 2.7(4) .
S2 C5 C6 N4 -174.8(2) .
N4 C7 C8 N3 3.6(4) .
N4 C7 C8 S1 -177.2(2) .
N6 C10 C11 N5 1.2(5) .
N6 C9 C12 N5 0.3(4) .
S1 C9 C12 N5 -177.58(18) .
C3 C4 N1 C1 -0.6(4) .
S2 C4 N1 C1 -177.4(2) .
C3 C4 N1 Ag1 169.6(2) .
S2 C4 N1 Ag1 -7.2(3) .
C2 C1 N1 C4 -1.6(4) .
C2 C1 N1 Ag1 -171.5(2) .
C1 C2 N2 C3 0.0(5) .
C4 C3 N2 C2 -2.3(5) .
C7 C8 N3 C5 -3.0(4) .
S1 C8 N3 C5 177.82(19) .
C6 C5 N3 C8 0.0(4) .
S2 C5 N3 C8 177.46(19) .
C8 C7 N4 C6 -0.8(4) .
C8 C7 N4 Ag1 177.09(18) 2_454
C5 C6 N4 C7 -2.2(4) .
C5 C6 N4 Ag1 -179.85(19) 2_454
C9 C12 N5 C11 0.4(3) .
C9 C12 N5 Ag1 -175.82(17) 1_655
C10 C11 N5 C12 -1.1(4) .
C10 C11 N5 Ag1 175.0(2) 1_655
C11 C10 N6 C9 -0.4(5) .
C12 C9 N6 C10 -0.3(4) .
S1 C9 N6 C10 177.6(2) .
N3 C8 S1 C9 -9.2(2) .
C7 C8 S1 C9 171.6(2) .
N6 C9 S1 C8 82.4(2) .
C12 C9 S1 C8 -99.6(2) .
N1 C4 S2 C5 -140.52(19) .
C3 C4 S2 C5 42.7(3) .
N3 C5 S2 C4 26.0(2) .
C6 C5 S2 C4 -156.4(2) .
C4 N1 Ag1 N5 70.6(2) 1_455
C1 N1 Ag1 N5 -119.8(2) 1_455
C4 N1 Ag1 N4 -89.2(2) 2_455
C1 N1 Ag1 N4 80.4(2) 2_455
